S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C18H19N3O2S — CID 168668282

IUPACS-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Nc3ccccc3)nc2)C1
InChIInChI=1S/C18H19N3O2S/c1-13(22)24-12-14-9-18(23)21(11-14)16-7-8-17(19-10-16)20-15-5-3-2-4-6-15/h2-8,10,14H,9,11-12H2,1H3,(H,19,20)
InChIKeyNABAJGPFVXNLOL-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.46
Rot. Bonds5

About S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668282) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668282
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameS-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Nc3ccccc3)nc2)C1
InChIInChI=1S/C18H19N3O2S/c1-13(22)24-12-14-9-18(23)21(11-14)16-7-8-17(19-10-16)20-15-5-3-2-4-6-15/h2-8,10,14H,9,11-12H2,1H3,(H,19,20)
InChIKeyNABAJGPFVXNLOL-UHFFFAOYSA-N
XLogP3.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682606
4-amino-1-(6-anilino-3-pyridinyl)pyrrolidin-2-one
CID 168700669
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666389
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
S-[[1-(3-benzoylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668806

Frequently Asked Questions

What is the IUPAC name of S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668282) is S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc(Nc3ccccc3)nc2)C1.
What is the InChIKey of S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is NABAJGPFVXNLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13(22)24-12-14-9-18(23)21(11-14)16-7-8-17(19-10-16)20-15-5-3-2-4-6-15/h2-8,10,14H,9,11-12H2,1H3,(H,19,20).
What are the key properties of S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 341.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).